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	hartrees
Energy at 0K	-556.233428
Energy at 298.15K	-556.243893
Nuclear repulsion energy	233.139232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3029	24.86
2	A	3054	3022	23.85
3	A	3048	3016	48.21
4	A	3042	3011	9.48
5	A	3040	3008	1.75
6	A	2981	2951	29.63
7	A	2971	2940	17.10
8	A	2967	2936	20.16
9	A	2956	2925	4.13
10	A	2635	2608	5.26
11	A	1458	1443	5.98
12	A	1454	1439	8.50
13	A	1443	1429	2.59
14	A	1434	1419	0.55
15	A	1421	1407	3.21
16	A	1368	1354	6.01
17	A	1348	1334	5.69
18	A	1322	1308	2.94
19	A	1304	1291	0.66
20	A	1223	1211	23.37
21	A	1195	1183	4.67
22	A	1160	1148	5.12
23	A	1114	1102	3.47
24	A	1044	1034	2.64
25	A	951	941	1.67
26	A	940	931	1.10
27	A	902	892	1.61
28	A	878	869	1.41
29	A	847	838	2.43
30	A	781	773	3.00
31	A	713	706	1.66
32	A	407	403	0.12
33	A	376	372	0.94
34	A	325	322	0.12
35	A	240	238	0.14
36	A	215	213	0.13
37	A	196	194	1.98
38	A	166	164	11.73
39	A	83	82	8.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.001	1.456	0.166
H2	0.092	2.043	-0.042
H3	1.174	1.486	1.256
H4	1.850	1.961	-0.322
S5	-1.908	0.066	-0.126
H6	-2.705	-0.872	0.440
C7	2.170	-0.778	-0.061
H8	2.104	-1.811	-0.440
H9	3.028	-0.291	-0.552
H10	2.388	-0.827	1.020
C11	-0.307	-0.729	0.329
H12	-0.332	-1.776	-0.013
H13	-0.199	-0.720	1.427
C14	0.874	0.007	-0.324
H15	0.694	0.022	-1.416

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1015	1.1043	1.1021	3.2371	4.3854	2.5315	3.5015	2.7712	2.8045	2.5522	3.5007	2.7868	1.5354	2.1579
H2	1.1015		1.7798	1.7822	2.8132	4.0686	3.5030	4.3656	3.7852	3.8253	2.8248	3.8419	3.1425	2.1990	2.5170
H3	1.1043	1.7798		1.7819	3.6641	4.6127	2.8017	3.8223	3.1406	2.6222	2.8215	3.8101	2.6041	2.1852	3.0848
H4	1.1021	1.7822	1.7819		4.2132	5.4183	2.7696	3.7825	2.5520	3.1404	3.5091	4.3383	3.8009	2.1842	2.5087
S5	3.2371	2.8132	3.6641	4.2132		1.3549	4.1639	4.4401	4.9669	4.5346	1.8437	2.4257	2.4387	2.7894	2.9043
H6	4.3854	4.0686	4.6127	5.4183	1.3549		4.9012	4.9783	5.8474	5.1265	2.4047	2.5790	2.6976	3.7640	3.9746
C7	2.5315	3.5030	2.8017	2.7696	4.1639	4.9012		1.1025	1.1021	1.1041	2.5076	2.6939	2.7977	1.5371	2.1567
H8	3.5015	4.3656	3.8223	3.7825	4.4401	4.9783	1.1025		1.7823	1.7834	2.7524	2.4738	3.1587	2.1981	2.5100
H9	2.7712	3.7852	3.1406	2.5520	4.9669	5.8474	1.1021	1.7823		1.7794	3.4773	3.7130	3.8096	2.1865	2.5085
H10	2.8045	3.8253	2.6222	3.1404	4.5346	5.1265	1.1041	1.7834	1.7794		2.7844	3.0609	2.6212	2.1895	3.0860
C11	2.5522	2.8248	2.8215	3.5091	1.8437	2.4047	2.5076	2.7524	3.4773	2.7844		1.1012	1.1033	1.5374	2.1471
H12	3.5007	3.8419	3.8101	4.3383	2.4257	2.5790	2.6939	2.4738	3.7130	3.0609	1.1012		1.7900	2.1748	2.5004
H13	2.7868	3.1425	2.6041	3.8009	2.4387	2.6976	2.7977	3.1587	3.8096	2.6212	1.1033	1.7900		2.1785	3.0707
C14	1.5354	2.1990	2.1852	2.1842	2.7894	3.7640	1.5371	2.1981	2.1865	2.1895	1.5374	2.1748	2.1785		1.1067
H15	2.1579	2.5170	3.0848	2.5087	2.9043	3.9746	2.1567	2.5100	2.5085	3.0860	2.1471	2.5004	3.0707	1.1067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.955	C1	C14	C11	112.315
C1	C14	H15	108.428	H2	C1	H3	107.590
H2	C1	H4	107.953	H2	C1	C14	111.960
H3	C1	H4	107.730	H3	C1	C14	110.695
H4	C1	C14	110.746	S5	C11	H12	108.257
S5	C11	H13	109.088	S5	C11	C14	110.850
H6	S5	C11	96.293	C7	C14	C11	109.299
C7	C14	H15	108.218	H8	C7	H9	107.891
H8	C7	H10	107.838	H8	C7	C14	111.703
H9	C7	H10	107.517	H9	C7	C14	110.799
H10	C7	C14	110.923	C11	C14	H15	107.478
H12	C11	H13	108.579	H12	C11	C14	109.921
H13	C11	C14	110.091

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.415
2	H	0.151
3	H	0.125
4	H	0.124
5	S	-0.291
6	H	0.165
7	C	-0.422
8	H	0.125
9	H	0.129
10	H	0.126
11	C	-0.211
12	H	0.136
13	H	0.134
14	C	0.017
15	H	0.106

	x	y	z	Total
	1.145	-1.083	0.592	1.684
CHELPG
AIM
ESP

	x	y	z
x	11.510	-0.060	-0.016
y	-0.060	9.000	-0.139
z	-0.016	-0.139	7.948

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)